(2Z)-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-2,3-dihydro-1-benzofuran-6-yl 2-methylpropanoate

• ChemBase ID: 200584
• Molecular Formular: C21H18O4
• Molecular Mass: 334.36522
• Monoisotopic Mass: 334.12050906
• SMILES: c12c(O/C(=C\C=C\c3ccccc3)/C1=O)cc(OC(=O)C(C)C)cc2
• Canonical SMILES: O=C(C(C)C)Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)/C2=O
• InChI: InChI=1S/C21H18O4/c1-14(2)21(23)24-16-11-12-17-19(13-16)25-18(20(17)22)10-6-9-15-7-4-3-5-8-15/h3-14H,1-2H3/b9-6+,18-10-
• InChIKey: HSUZFOURQAQBKY-CVCOPPNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-2,3-dihydro-1-benzofuran-6-yl 2-methylpropanoate
• IUPAC Traditional name: (2Z)-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-1-benzofuran-6-yl 2-methylpropanoate

Database IDs

• PubChem SID: 164256494
• PubChem CID: 1758251

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.580273
• LogD (pH = 7.4): 4.580273
• Log P: 4.580273
• Molar Refractivity: 97.6987 cm^3
• Polarizability: 36.823917 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds